5-(2-Furyl)-2,2-dimethyl-N-[2-(4-morpholinyl)ethyl]-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine

Molecular FormulaC₂₄H₂₇N₅O₃S
Average mass465.568 Da
Monoisotopic mass465.183472 Da
ChemSpider ID1474954

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Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-Pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine, 5-(2-furanyl)-1,4-dihydro-2,2-dimethyl-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]

5-(2-Furyl)-2,2-dimethyl-N-[2-(4-morpholinyl)ethyl]-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amin [German] [ACD/IUPAC Name]

5-(2-Furyl)-2,2-dimethyl-N-[2-(4-morpholinyl)ethyl]-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine [ACD/IUPAC Name]

5-(2-Furyl)-2,2-diméthyl-N-[2-(4-morpholinyl)éthyl]-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-8-amine [French] [ACD/IUPAC Name]

5-(2-Furyl)-2,2-dimethyl-N-[2-(morpholin-4-yl)ethyl]-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine

(5-Furan-2-yl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-(2-morpholin-4-yl-ethyl)-amine

5-(furan-2-yl)-2,2-dimethyl-N-(2-morpholinoethyl)-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine

5-(furan-2-yl)-2,2-dimethyl-N-[2-(morpholin-4-yl)ethyl]-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine

889657-09-4 [RN]

AC1LZD45

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000587087 [DBID]

SMR000211103 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	710.5±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	103.9±3.0 kJ/mol
Flash Point:	383.5±32.9 °C
Index of Refraction:	1.664
Molar Refractivity:	130.5±0.3 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.66
ACD/LogD (pH 5.5):	1.80
ACD/BCF (pH 5.5):	7.30
ACD/KOC (pH 5.5):	67.91
ACD/LogD (pH 7.4):	2.89
ACD/BCF (pH 7.4):	89.25
ACD/KOC (pH 7.4):	830.70
Polar Surface Area:	114 Å²
Polarizability:	51.7±0.5 10^-24cm³
Surface Tension:	60.8±3.0 dyne/cm
Molar Volume:	351.7±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-014  (Modified Grain method)
    Subcooled liquid VP: 3.55E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.14
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1701.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.193E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -19.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8917
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2621  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5195  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7784
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8223
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.73E-009 Pa (3.55E-011 mm Hg)
  Log Koa (Koawin est  ): 21.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  634 
       Octanol/air (Koa) model:  1.09E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.1615 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.575E+004
      Log Koc:  4.411 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.003 (BCF = 10.06)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+018  hours   (5.868E+016 days)
    Half-Life from Model Lake : 1.536E+019  hours   (6.402E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54e-010       1.01         1000       
   Water     18              4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  0.0976          3.89e+004    0          
     Persistence Time: 3.64e+003 hr

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5-(2-Furyl)-2,2-dimethyl-N-[2-(4-morpholinyl)ethyl]-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine

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